2-(1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}pyrrolidin-2-yl)pyridine

• ChemBase ID: 785324
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: c1(n(c(cn1)CN1C(c2ncccc2)CCC1)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C18H26N4O3S/c1-3-26(23,24)18-20-13-15(22(18)11-12-25-2)14-21-10-6-8-17(21)16-7-4-5-9-19-16/h4-5,7,9,13,17H,3,6,8,10-12,14H2,1-2H3
• InChIKey: DPAAIFLXEGAEKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}pyrrolidin-2-yl)pyridine
• IUPAC Traditional name: 2-(1-{[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}pyrrolidin-2-yl)pyridine
• Synonyms: 2-(1-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-pyrrolidinyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.792173
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0802706
• LogD (pH = 7.4): 1.1317581
• Log P: 1.1324563
• Molar Refractivity: 100.7355 cm^3
• Polarizability: 39.833637 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.79
• LOG S: -0.61
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 6